trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C22H17F3N2O2 — CID 156596056

IUPACtrans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cccc3F)ccc2F)cn1
InChIInChI=1S/C22H17F3N2O2/c23-17-6-4-12(21-18(24)2-1-3-19(21)25)8-13(17)10-26-14-5-7-20(27-11-14)15-9-16(15)22(28)29/h1-8,11,15-16,26H,9-10H2,(H,28,29)/t15-,16-/m0/s1
InChIKeyRSJXMBQLYVFWKG-HOTGVXAUSA-N
MW398.38 g/mol
LogP4.97
Rot. Bonds6

About trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596056) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596056
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cccc3F)ccc2F)cn1
InChIInChI=1S/C22H17F3N2O2/c23-17-6-4-12(21-18(24)2-1-3-19(21)25)8-13(17)10-26-14-5-7-20(27-11-14)15-9-16(15)22(28)29/h1-8,11,15-16,26H,9-10H2,(H,28,29)/t15-,16-/m0/s1
InChIKeyRSJXMBQLYVFWKG-HOTGVXAUSA-N
XLogP4.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596056) is trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cc(-c3c(F)cccc3F)ccc2F)cn1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is RSJXMBQLYVFWKG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-17-6-4-12(21-18(24)2-1-3-19(21)25)8-13(17)10-26-14-5-7-20(27-11-14)15-9-16(15)22(28)29/h1-8,11,15-16,26H,9-10H2,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 398.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-(2,6-difluorophenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).